ACCESSION: MSBNK-BAFG-CSL2311107804
RECORD_TITLE: 16alpha-hydroxyestrone; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 16alpha-hydroxyestrone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₂₂O₃
CH$EXACT_MASS: 286.1569
CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O
CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1
CH$LINK: CAS 566-76-7
CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.67 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.1642
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0aou-1900000000-daa1ad9bc5ab96762d32
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.0275 19.7 41
  55.0233 12.9 27
  55.0594 9.2 19
  57.0388 9.9 20
  65.0428 19.3 40
  67.0588 36.1 75
  77.0423 160.7 337
  79.0575 124.3 261
  81.0722 24.9 52
  89.0392 8.5 17
  91.0564 184.7 387
  93.0708 10.6 22
  94.0419 10 21
  95.0863 7.9 16
  103.0551 113.3 237
  105.0709 330.6 694
  107.0499 176 369
  109.0649 6.4 13
  115.0547 358.8 753
  116.0624 116.7 245
  117.0699 35.8 75
  119.0853 8 16
  121.0646 20.8 43
  127.0546 158.2 332
  128.0623 230.5 484
  129.07 124.4 261
  130.0772 5.8 12
  131.0498 132.6 278
  131.0815 39.7 83
  132.0567 26.9 56
  133.0651 350.5 736
  139.0544 7.6 15
  141.0704 229.1 481
  142.0773 10.7 22
  143.0852 13.7 28
  144.0575 452.9 951
  145.0652 80.4 168
  147.0798 14.3 30
  151.0537 19.6 41
  152.0623 89.7 188
  153.0701 90 189
  154.0776 24.2 50
  155.0851 28.6 60
  157.0653 475.6 999
  158.0728 44.8 94
  159.0809 160.8 337
  164.0622 6.4 13
  165.0705 194.8 409
  166.078 33.6 70
  167.0859 49.7 104
  168.0573 12.5 26
  169.0661 54.9 115
  170.0728 23.9 50
  171.0804 61.4 128
  172.0869 7.1 14
  176.0623 21 44
  177.0701 47.4 99
  178.078 113.3 237
  179.0853 68.9 144
  181.0654 170.1 357
  182.0728 62.4 131
  183.0806 59.1 124
  184.0885 30.8 64
  185.0958 11.3 23
  189.0706 19.2 40
  190.078 14.6 30
  191.0858 19.4 40
  193.1014 11.9 24
  194.0729 77.1 161
  195.0806 50.9 106
  196.0881 12.3 25
  197.0961 16.8 35
  199.1118 16.9 35
  202.0777 15.4 32
  203.0859 14.8 31
  205.0646 6.5 13
  206.0736 7.1 14
  207.0806 40.6 85
  208.0881 17.7 37
  209.0956 12.8 26
  219.0808 7.9 16
  220.0887 7.7 16
  221.0962 26.2 55
  235.1124 5.2 10
//